[(2R,3E,5Z,11E)-2-acetyloxytrideca-3,5,11-trien-7,9-diynyl] acetate

C17H18O4 — CID 162945180

IUPAC[(2R,3E,5Z,11E)-2-acetyloxytrideca-3,5,11-trien-7,9-diynyl] acetate
SMILESC/C=C/C#CC#C/C=C\C=C\[C@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C17H18O4/c1-4-5-6-7-8-9-10-11-12-13-17(21-16(3)19)14-20-15(2)18/h4-5,10-13,17H,14H2,1-3H3/b5-4+,11-10-,13-12+/t17-/m1/s1
InChIKeyRHZSZEGKJIYEHI-SOBSZCHKSA-N
MW286.33 g/mol
LogP2.18
Rot. Bonds5

About [(2R,3E,5Z,11E)-2-acetyloxytrideca-3,5,11-trien-7,9-diynyl] acetate

[(2R,3E,5Z,11E)-2-acetyloxytrideca-3,5,11-trien-7,9-diynyl] acetate (PubChem CID 162945180) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is [(2R,3E,5Z,11E)-2-acetyloxytrideca-3,5,11-trien-7,9-diynyl] acetate.

Molecular Properties

Compound Name[(2R,3E,5Z,11E)-2-acetyloxytrideca-3,5,11-trien-7,9-diynyl] acetate
PubChem CID162945180
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name[(2R,3E,5Z,11E)-2-acetyloxytrideca-3,5,11-trien-7,9-diynyl] acetate
SMILESC/C=C/C#CC#C/C=C\C=C\[C@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C17H18O4/c1-4-5-6-7-8-9-10-11-12-13-17(21-16(3)19)14-20-15(2)18/h4-5,10-13,17H,14H2,1-3H3/b5-4+,11-10-,13-12+/t17-/m1/s1
InChIKeyRHZSZEGKJIYEHI-SOBSZCHKSA-N
XLogP2.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2R,3E,5Z,11E)-2-acetyloxytrideca-3,5,11-trien-7,9-diynyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3E,5Z,11E)-2-acetyloxytrideca-3,5,11-trien-7,9-diynyl] acetate?
The IUPAC name of [(2R,3E,5Z,11E)-2-acetyloxytrideca-3,5,11-trien-7,9-diynyl] acetate (CID 162945180) is [(2R,3E,5Z,11E)-2-acetyloxytrideca-3,5,11-trien-7,9-diynyl] acetate.
What is the SMILES notation for [(2R,3E,5Z,11E)-2-acetyloxytrideca-3,5,11-trien-7,9-diynyl] acetate?
The canonical SMILES for [(2R,3E,5Z,11E)-2-acetyloxytrideca-3,5,11-trien-7,9-diynyl] acetate is C/C=C/C#CC#C/C=C\C=C\[C@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(2R,3E,5Z,11E)-2-acetyloxytrideca-3,5,11-trien-7,9-diynyl] acetate?
The InChIKey is RHZSZEGKJIYEHI-SOBSZCHKSA-N. The full InChI is InChI=1S/C17H18O4/c1-4-5-6-7-8-9-10-11-12-13-17(21-16(3)19)14-20-15(2)18/h4-5,10-13,17H,14H2,1-3H3/b5-4+,11-10-,13-12+/t17-/m1/s1.
What are the key properties of [(2R,3E,5Z,11E)-2-acetyloxytrideca-3,5,11-trien-7,9-diynyl] acetate?
[(2R,3E,5Z,11E)-2-acetyloxytrideca-3,5,11-trien-7,9-diynyl] acetate has a molecular weight of 286.33 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3E,5Z,11E)-2-acetyloxytrideca-3,5,11-trien-7,9-diynyl] acetate is sourced from PubChem (CID 162945180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).